4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]benzamide

C25H17ClF3N5O4 — CID 59370356

IUPAC4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]benzamide
SMILESCN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCc1n[nH]c(=O)o1
InChIInChI=1S/C25H17ClF3N5O4/c1-34(19-4-2-3-5-20(19)37-9-8-22-32-33-24(36)38-22)23(35)14-6-7-18(26)16(10-14)17-13-31-21(25(27,28)29)11-15(17)12-30/h2-7,10-11,13H,8-9H2,1H3,(H,33,36)
InChIKeyGLKQDMRZKSABON-UHFFFAOYSA-N
MW543.89 g/mol
LogP4.87
Rot. Bonds7

About 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]benzamide

4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]benzamide (PubChem CID 59370356) has the molecular formula C25H17ClF3N5O4 and a molecular weight of 543.89 g/mol. Its IUPAC name is 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]benzamide
PubChem CID59370356
Molecular FormulaC25H17ClF3N5O4
Molecular Weight543.89 g/mol
Exact Mass543.09
IUPAC Name4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]benzamide
SMILESCN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCc1n[nH]c(=O)o1
InChIInChI=1S/C25H17ClF3N5O4/c1-34(19-4-2-3-5-20(19)37-9-8-22-32-33-24(36)38-22)23(35)14-6-7-18(26)16(10-14)17-13-31-21(25(27,28)29)11-15(17)12-30/h2-7,10-11,13H,8-9H2,1H3,(H,33,36)
InChIKeyGLKQDMRZKSABON-UHFFFAOYSA-N
XLogP4.87
TPSA125.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.89
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]benzamide?
The IUPAC name of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]benzamide (CID 59370356) is 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]benzamide is CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCc1n[nH]c(=O)o1.
What is the InChIKey of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]benzamide?
The InChIKey is GLKQDMRZKSABON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N5O4/c1-34(19-4-2-3-5-20(19)37-9-8-22-32-33-24(36)38-22)23(35)14-6-7-18(26)16(10-14)17-13-31-21(25(27,28)29)11-15(17)12-30/h2-7,10-11,13H,8-9H2,1H3,(H,33,36).
What are the key properties of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]benzamide?
4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]benzamide has a molecular weight of 543.89 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]benzamide is sourced from PubChem (CID 59370356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).